N-ethyl-N-(2-hydroxyethyl)-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 779616
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(C(=O)N(CCO)CC)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: OCCN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)CC
• InChI: InChI=1S/C23H30N2O2/c1-3-25(15-16-26)22(27)23(17-20-11-7-8-12-21(20)18-23)24(2)14-13-19-9-5-4-6-10-19/h4-12,26H,3,13-18H2,1-2H3
• InChIKey: MZLUOQKTEXFDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carboxamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.57418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49443898
• LogD (pH = 7.4): 2.2532177
• Log P: 3.3293395
• 摩尔折射率: 110.484 cm^3
• 极化性: 42.74377 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8